Alexandre Tkatchenko
Alexandre Tkatchenko
Professor of Physics, University of Luxembourg; Visiting Professor, Berlin Big Data Center
Verified email at - Homepage
TitleCited byYear
Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data
A Tkatchenko, M Scheffler
Physical review letters 102 (7), 73005, 2009
Accurate and efficient method for many-body van der Waals interactions
A Tkatchenko, RA DiStasio Jr, R Car, M Scheffler
Physical review letters 108 (23), 236402, 2012
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
M Rupp, A Tkatchenko, KR Müller, OA von Lilienfeld
Arxiv preprint arXiv:1109.2618, 2011
Density-functional theory with screened van der Waals interactions for the modeling of hybrid inorganic-organic systems
VG Ruiz, W Liu, E Zojer, M Scheffler, A Tkatchenko
Physical review letters 108 (14), 146103, 2012
Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions
X Ren, P Rinke, V Blum, J Wieferink, A Tkatchenko, A Sanfilippo, K Reuter, ...
New Journal of Physics 14 (5), 053020, 2012
Reproducibility in density functional theory calculations of solids
K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ...
Science 351 (6280), aad3000, 2016
Quantum-chemical insights from deep tensor neural networks
KT Schütt, F Arbabzadah, S Chmiela, KR Müller, A Tkatchenko
Nature communications 8, 13890, 2017
Assessment and validation of machine learning methods for predicting molecular atomization energies
K Hansen, G Montavon, F Biegler, S Fazli, M Rupp, M Scheffler, ...
Journal of Chemical Theory and Computation 9 (8), 3404-3419, 2013
Long-range correlation energy calculated from coupled atomic response functions
A Ambrosetti, AM Reilly, RA DiStasio Jr, A Tkatchenko
The Journal of chemical physics 140 (18), 18A508, 2014
Machine learning of molecular electronic properties in chemical compound space
G Montavon, M Rupp, V Gobre, A Vazquez-Mayagoitia, K Hansen, ...
New Journal of Physics 15 (9), 095003, 2013
Van der Waals interactions between organic adsorbates and at organic/inorganic interfaces
A Tkatchenko, L Romaner, OT Hofmann, E Zojer, C Ambrosch-Draxl, ...
MRS bulletin 35 (06), 435-442, 2010
On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions
B Santra, A Michaelides, M Fuchs, A Tkatchenko, C Filippi, M Scheffler
The Journal of chemical physics 129, 194111, 2008
Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding
W Liu, J Carrasco, B Santra, A Michaelides, M Scheffler, A Tkatchenko
Physical Review B 86 (24), 245405, 2012
Stacking and Registry Effects in Layered Materials: The Case of Hexagonal Boron Nitride
N Marom, J Bernstein, J Garel, A Tkatchenko, E Joselevich, L Kronik, ...
Physical review letters 105 (4), 46801, 2010
Dispersion interactions with density-functional theory: Benchmarking semi-empirical and inter-atomic pair-wise corrected density functionals
N Marom, A Tkatchenko, M Rossi, VV Gobre, O Hod, M Scheffler, L Kronik
Journal of Chemical Theory and Computation, 0
Machine learning predictions of molecular properties: Accurate many-body potentials and nonlocality in chemical space
K Hansen, F Biegler, R Ramakrishnan, W Pronobis, OA Von Lilienfeld, ...
The journal of physical chemistry letters 6 (12), 2326-2331, 2015
Scaling laws for van der Waals interactions in nanostructured materials
VV Gobre, A Tkatchenko
Nature communications 4, 2341, 2013
Report on the sixth blind test of organic crystal structure prediction methods
AM Reilly, RI Cooper, CS Adjiman, S Bhattacharya, AD Boese, ...
Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2016
Two-and three-body interatomic dispersion energy contributions to binding in molecules and solids
OA Von Lilienfeld, A Tkatchenko
The Journal of chemical physics 132, 234109, 2010
Hydrogen bonds and van der Waals forces in ice at ambient and high pressures
B Santra, J Klimeš, D Alfè, A Tkatchenko, B Slater, A Michaelides, R Car, ...
Arxiv preprint arXiv:1108.0304, 2011
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